carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium

C40H55IrNO2P-3 — CID 162501289

IUPACcarbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium
SMILESC[C@@H]1OC(c2ccccc2)=N[C@@H]1C(Cc1ccccc1)(Cc1ccccc1)OP(C1CCCCC1)C1CCCCC1.[CH3-].[CH3-].[CH3-].[Ir]
InChIInChI=1S/C37H46NO2P.3CH3.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;;;;/h2-4,7-12,17-22,29,33-35H,5-6,13-16,23-28H2,1H3;3*1H3;/q;3*-1;/t29-,35-;;;;/m0..../s1
InChIKeyGDNFGJQEFMHVRU-OJEMGZIESA-N
MW805.08 g/mol
LogP10.87
Rot. Bonds10

About carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium

carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium (PubChem CID 162501289) has the molecular formula C40H55IrNO2P-3 and a molecular weight of 805.08 g/mol. Its IUPAC name is carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium.

Molecular Properties

Compound Namecarbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium
PubChem CID162501289
Molecular FormulaC40H55IrNO2P-3
Molecular Weight805.08 g/mol
Exact Mass805.36
IUPAC Namecarbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium
SMILESC[C@@H]1OC(c2ccccc2)=N[C@@H]1C(Cc1ccccc1)(Cc1ccccc1)OP(C1CCCCC1)C1CCCCC1.[CH3-].[CH3-].[CH3-].[Ir]
InChIInChI=1S/C37H46NO2P.3CH3.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;;;;/h2-4,7-12,17-22,29,33-35H,5-6,13-16,23-28H2,1H3;3*1H3;/q;3*-1;/t29-,35-;;;;/m0..../s1
InChIKeyGDNFGJQEFMHVRU-OJEMGZIESA-N
XLogP10.87
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.08
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium?
The IUPAC name of carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium (CID 162501289) is carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium.
What is the SMILES notation for carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium?
The canonical SMILES for carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium is C[C@@H]1OC(c2ccccc2)=N[C@@H]1C(Cc1ccccc1)(Cc1ccccc1)OP(C1CCCCC1)C1CCCCC1.[CH3-].[CH3-].[CH3-].[Ir].
What is the InChIKey of carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium?
The InChIKey is GDNFGJQEFMHVRU-OJEMGZIESA-N. The full InChI is InChI=1S/C37H46NO2P.3CH3.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;;;;/h2-4,7-12,17-22,29,33-35H,5-6,13-16,23-28H2,1H3;3*1H3;/q;3*-1;/t29-,35-;;;;/m0..../s1.
What are the key properties of carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium?
carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium has a molecular weight of 805.08 g/mol, XLogP of 10.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dicyclohexyl-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxyphosphane;iridium is sourced from PubChem (CID 162501289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).